N-(butan-2-yl)-2-ethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 840384
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)c1cnc(nc1)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)CC)Cc1sccc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-5-13(4)20(11-15-12(3)7-8-22-15)17(21)14-9-18-16(6-2)19-10-14/h7-10,13H,5-6,11H2,1-4H3
• InChIKey: QDISJEDKUJOJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-ethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)pyrimidine-5-carboxamide
• 别名: N-(sec-butyl)-2-ethyl-N-[(3-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8427598
• LogD (pH = 7.4): 3.8427718
• Log P: 3.8427718
• 摩尔折射率: 91.0805 cm^3
• 极化性: 34.194054 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6